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| CAS No.: | 4187-87-5 |
|---|---|
| Name: | 1-PHENYL-2-PROPYN-1-OL |
| Article Data: | 195 |
| Molecular Structure: | |
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| Formula: | C9H8O |
| Molecular Weight: | 132.162 |
| Synonyms: | Benzylalcohol, a-ethynyl- (6CI,7CI,8CI);(?à)-1-Phenyl-2-propyn-1-ol;(?à)-a-Ethynylbenzenemethanol;1-Phenyl-1-propargyl alcohol;1-Phenyl-2-propyn-1-ol;1-Phenyl-2-propynol;1-Phenylpropargyl alcohol;2-Propyn-1-ol, 1-phenyl-;3-Hydroxy-3-phenylprop-1-yne;3-Hydroxy-3-phenylpropyne;3-Phenyl-1-propyn-3-ol;Ethynylphenylcarbinol;NSC4326;Phenylethynylcarbinol;[(Hydroxy)(phenyl)methyl]acetylene;a-Ethynylbenzenemethanol;a-Ethynylbenzyl alcohol;a-Hydroxybenzylacetylene;a-Phenylpropargyl alcohol; |
| EINECS: | 224-064-6 |
| Density: | 1.087 |
| Melting Point: | 22-23 ºC(lit.) |
| Boiling Point: | 210.9ºC at 760 mmHg |
| Flash Point: | 99 ºC |
| Appearance: | COLORLESS TO YELLOW LIQUID |
| Hazard Symbols: |
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| Risk Codes: | R22;R36/37/38 |
| Safety: | 26-36 |
| PSA: | 20.23000 |
| LogP: | 1.35320 |
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Specification
The 1-Phenyl-2-propyn-1-ol, with the cas registry number of 4187-87-5, is also called 1-Phenylpropargyl alcohol. And its product categories are various, including Acetylenes; Acetylenic Alcohols & Their Derivatives. The molecular formula of the chemical is C9H8O.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.45; (4)ACD/LogD (pH 7.4): 1.45; (5)ACD/BCF (pH 5.5): 7.48; (6)ACD/BCF (pH 7.4): 7.48; (7)ACD/KOC (pH 5.5): 146.95; (8)ACD/KOC (pH 7.4): 146.94; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 39.8 cm3; (15)Molar Volume: 120.7 cm3; (16)Polarizability: 15.77×10-24cm3; (17)Surface Tension: 48 dyne/cm; (18)Density: 1.094 g/cm3; (19)Flash Point: 90.5 °C; (20)Enthalpy of Vaporization: 47.27 kJ/mol; (21)Boiling Point: 210.9 °C at 760 mmHg; (22)Vapour Pressure: 0.112 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and is harmful if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C(#C)C(O)c1ccccc1
(2)InChI: InChI=1/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H
(3)InChIKey: UIGLAZDLBZDVBL-UHFFFAOYAZ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 240mg/kg (240mg/kg) | Farmaco, Edizione Scientifica. Vol. 8, Pg. 406, 1953. |